(3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid

C26H27N3O4 — CID 23647523

IUPAC(3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc([C@H](C)CC(=O)O)cc2)cc1
InChIInChI=1S/C26H27N3O4/c1-17-5-3-4-6-23(17)29-26(33)28-22-11-7-19(8-12-22)16-24(30)27-21-13-9-20(10-14-21)18(2)15-25(31)32/h3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t18-/m1/s1
InChIKeyCQECYVMYMPYNBF-GOSISDBHSA-N
MW445.52 g/mol
LogP5.40
Rot. Bonds8

About (3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid

(3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid (PubChem CID 23647523) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid
PubChem CID23647523
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc([C@H](C)CC(=O)O)cc2)cc1
InChIInChI=1S/C26H27N3O4/c1-17-5-3-4-6-23(17)29-26(33)28-22-11-7-19(8-12-22)16-24(30)27-21-13-9-20(10-14-21)18(2)15-25(31)32/h3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t18-/m1/s1
InChIKeyCQECYVMYMPYNBF-GOSISDBHSA-N
XLogP5.40
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid (CID 23647523) is (3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc([C@H](C)CC(=O)O)cc2)cc1.
What is the InChIKey of (3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
The InChIKey is CQECYVMYMPYNBF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17-5-3-4-6-23(17)29-26(33)28-22-11-7-19(8-12-22)16-24(30)27-21-13-9-20(10-14-21)18(2)15-25(31)32/h3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t18-/m1/s1.
What are the key properties of (3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
(3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid has a molecular weight of 445.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 23647523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).